2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide

C18H26N2O2 — CID 108502414

IUPAC2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide
SMILESCCCCc1ccc(NC(=O)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O2/c1-2-3-8-15-9-11-16(12-10-15)19-17(21)18(22)20-13-6-4-5-7-14-20/h9-12H,2-8,13-14H2,1H3,(H,19,21)
InChIKeyCELVLLLVNGLOPF-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.37
Rot. Bonds4

About 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide

2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide (PubChem CID 108502414) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide
PubChem CID108502414
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide
SMILESCCCCc1ccc(NC(=O)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O2/c1-2-3-8-15-9-11-16(12-10-15)19-17(21)18(22)20-13-6-4-5-7-14-20/h9-12H,2-8,13-14H2,1H3,(H,19,21)
InChIKeyCELVLLLVNGLOPF-UHFFFAOYSA-N
XLogP3.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
ethyl 1-[2-(4-butylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108502335
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
ethyl N-[4-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]phenyl]carbamate
CID 110179174
N'-(4-butylphenyl)-N-cycloheptyloxamide
CID 108502498
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
N-(4-butylphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 108502545
1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
CID 9272620
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423
(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 8969879

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide (CID 108502414) is 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide is CCCCc1ccc(NC(=O)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide?
The InChIKey is CELVLLLVNGLOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-3-8-15-9-11-16(12-10-15)19-17(21)18(22)20-13-6-4-5-7-14-20/h9-12H,2-8,13-14H2,1H3,(H,19,21).
What are the key properties of 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide?
2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide has a molecular weight of 302.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide is sourced from PubChem (CID 108502414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).